3CCZ

Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	3-hydroxy-3-methylglutaryl-coenzyme A reductase	polymer	441	47479.6	4	UniProt (P04035) Pfam (PF00368)	Homo sapiens (Human)	HMG-CoA reductase
2	E, G, I, K (A, B, C, D)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
3	F, H, J, L (A, B, C, D)	(3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid	non-polymer		527.6	4	Chemie (5HI)
4	M, N, O, P (A, B, C, D)	water	water		18.0	1236	Chemie (HOH)

Sequence modifications

A, B, C, D: 441 - 875 (UniProt: P04035)

PDB	External Database	Details
His 435	-	expression tag
His 436	-	expression tag
His 437	-	expression tag
His 438	-	expression tag
His 439	-	expression tag
His 440	-	expression tag
Ile 485	Met 485	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	189918.2
Non-Polymers*	Number of molecules	8
	Total formula weight	2494.6
All*	Total formula weight	192412.8

*Water molecules are not included.